4-(2,4-dioxoimidazolidin-1-yl)-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]benzamide

• ChemBase ID: 717761
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NC(c2n(ccn2)C)C(C)C)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NC(c1nccn1C)C(C)C
• InChI: InChI=1S/C18H21N5O3/c1-11(2)15(16-19-8-9-22(16)3)21-17(25)12-4-6-13(7-5-12)23-10-14(24)20-18(23)26/h4-9,11,15H,10H2,1-3H3,(H,21,25)(H,20,24,26)
• InChIKey: YQPJRUJKVARBFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dioxoimidazolidin-1-yl)-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]benzamide
• IUPAC Traditional name: 4-(2,4-dioxoimidazolidin-1-yl)-N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]benzamide
• Synonyms: 4-(2,4-dioxoimidazolidin-1-yl)-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.064854
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3580112
• LogD (pH = 7.4): 0.84076375
• Log P: 0.8648355
• Molar Refractivity: 94.9761 cm^3
• Polarizability: 35.94637 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.27
• LOG S: -3.33
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5